Wrap function that parses command line options for autosolvate clustergen, extracts microsolvated clusters from trajectory,


argumentList (list) – The list contains the command line options to specify input trajectory, microsolvated cluster size, and other options related to microsolvated cluster extraction.

Command line option definitions:
-f, --filename

name of the .prmtop file

-t, --trajname

name of .netcdf trajectory to extract the microsolvate clusters from

-a, --startframe

first frame at which to start extracting from the trajectory the microsolvated clusters

-i, --interval

interval in frames at which to extract microsolvated clusters from the trajectory

-s, --size

solvent shell size for microsolvated clusters in Angstrom, upper limit for minimum solute-solvent distance

-p, --spherical

switches from default aspherical solvent shell to spherical solvent shell, solvent shell size is now measured from center of mass, no argument required

-r, --srunuse

option to run inside a slurm job, no argument required

-h, --help

short usage description, no argument required


Generates the `.xyz file containing the microsolvated cluster

Return type: